ethyl 4-[2,3,4-trimethyl-5-(trifluoromethyl)phenyl]imidazo[1,2-a]benzimidazole-1-carboxylate

C22H20F3N3O2 — CID 87829130

IUPACethyl 4-[2,3,4-trimethyl-5-(trifluoromethyl)phenyl]imidazo[1,2-a]benzimidazole-1-carboxylate
SMILESCCOC(=O)c1cnc2n(-c3cc(C(F)(F)F)c(C)c(C)c3C)c3ccccc3n12
InChIInChI=1S/C22H20F3N3O2/c1-5-30-20(29)19-11-26-21-27(16-8-6-7-9-17(16)28(19)21)18-10-15(22(23,24)25)13(3)12(2)14(18)4/h6-11H,5H2,1-4H3
InChIKeyKCJNKQZDQDMCIL-UHFFFAOYSA-N
MW415.42 g/mol
LogP5.40
Rot. Bonds3

About ethyl 4-[2,3,4-trimethyl-5-(trifluoromethyl)phenyl]imidazo[1,2-a]benzimidazole-1-carboxylate

ethyl 4-[2,3,4-trimethyl-5-(trifluoromethyl)phenyl]imidazo[1,2-a]benzimidazole-1-carboxylate (PubChem CID 87829130) has the molecular formula C22H20F3N3O2 and a molecular weight of 415.42 g/mol. Its IUPAC name is ethyl 4-[2,3,4-trimethyl-5-(trifluoromethyl)phenyl]imidazo[1,2-a]benzimidazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2,3,4-trimethyl-5-(trifluoromethyl)phenyl]imidazo[1,2-a]benzimidazole-1-carboxylate
PubChem CID87829130
Molecular FormulaC22H20F3N3O2
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC Nameethyl 4-[2,3,4-trimethyl-5-(trifluoromethyl)phenyl]imidazo[1,2-a]benzimidazole-1-carboxylate
SMILESCCOC(=O)c1cnc2n(-c3cc(C(F)(F)F)c(C)c(C)c3C)c3ccccc3n12
InChIInChI=1S/C22H20F3N3O2/c1-5-30-20(29)19-11-26-21-27(16-8-6-7-9-17(16)28(19)21)18-10-15(22(23,24)25)13(3)12(2)14(18)4/h6-11H,5H2,1-4H3
InChIKeyKCJNKQZDQDMCIL-UHFFFAOYSA-N
XLogP5.40
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.42
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2,3,4-trimethyl-5-(trifluoromethyl)phenyl]imidazo[1,2-a]benzimidazole-1-carboxylate?
The IUPAC name of ethyl 4-[2,3,4-trimethyl-5-(trifluoromethyl)phenyl]imidazo[1,2-a]benzimidazole-1-carboxylate (CID 87829130) is ethyl 4-[2,3,4-trimethyl-5-(trifluoromethyl)phenyl]imidazo[1,2-a]benzimidazole-1-carboxylate.
What is the SMILES notation for ethyl 4-[2,3,4-trimethyl-5-(trifluoromethyl)phenyl]imidazo[1,2-a]benzimidazole-1-carboxylate?
The canonical SMILES for ethyl 4-[2,3,4-trimethyl-5-(trifluoromethyl)phenyl]imidazo[1,2-a]benzimidazole-1-carboxylate is CCOC(=O)c1cnc2n(-c3cc(C(F)(F)F)c(C)c(C)c3C)c3ccccc3n12.
What is the InChIKey of ethyl 4-[2,3,4-trimethyl-5-(trifluoromethyl)phenyl]imidazo[1,2-a]benzimidazole-1-carboxylate?
The InChIKey is KCJNKQZDQDMCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O2/c1-5-30-20(29)19-11-26-21-27(16-8-6-7-9-17(16)28(19)21)18-10-15(22(23,24)25)13(3)12(2)14(18)4/h6-11H,5H2,1-4H3.
What are the key properties of ethyl 4-[2,3,4-trimethyl-5-(trifluoromethyl)phenyl]imidazo[1,2-a]benzimidazole-1-carboxylate?
ethyl 4-[2,3,4-trimethyl-5-(trifluoromethyl)phenyl]imidazo[1,2-a]benzimidazole-1-carboxylate has a molecular weight of 415.42 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2,3,4-trimethyl-5-(trifluoromethyl)phenyl]imidazo[1,2-a]benzimidazole-1-carboxylate is sourced from PubChem (CID 87829130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).